2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

C18H13ClN4O4S2 — CID 2514688

IUPAC2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)NC(=O)NCc1ccco1
InChIInChI=1S/C18H13ClN4O4S2/c19-14-11-5-1-2-6-12(11)29-15(14)16-22-23-18(27-16)28-9-13(24)21-17(25)20-8-10-4-3-7-26-10/h1-7H,8-9H2,(H2,20,21,24,25)
InChIKeyHOMDLLDMVGXEGO-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.32
Rot. Bonds6

About 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide

2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (PubChem CID 2514688) has the molecular formula C18H13ClN4O4S2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
PubChem CID2514688
Molecular FormulaC18H13ClN4O4S2
Molecular Weight448.91 g/mol
Exact Mass448.01
IUPAC Name2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)NC(=O)NCc1ccco1
InChIInChI=1S/C18H13ClN4O4S2/c19-14-11-5-1-2-6-12(11)29-15(14)16-22-23-18(27-16)28-9-13(24)21-17(25)20-8-10-4-3-7-26-10/h1-7H,8-9H2,(H2,20,21,24,25)
InChIKeyHOMDLLDMVGXEGO-UHFFFAOYSA-N
XLogP4.32
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-carbamoyl-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2645127
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4521412
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4685452
N-(4-acetamidophenyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4591756
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylacetamide
CID 2644640
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2514715
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2644639
N-(furan-2-ylmethyl)-2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 865332
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 2350646
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16541813
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2482438
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7875896

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide (CID 2514688) is 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)NC(=O)NCc1ccco1.
What is the InChIKey of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
The InChIKey is HOMDLLDMVGXEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S2/c19-14-11-5-1-2-6-12(11)29-15(14)16-22-23-18(27-16)28-9-13(24)21-17(25)20-8-10-4-3-7-26-10/h1-7H,8-9H2,(H2,20,21,24,25).
What are the key properties of 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide?
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide has a molecular weight of 448.91 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 2514688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).